4-chloro-N-(3,4-difluorophenyl)-3-[[(6S,8R)-8-hydroxy-6-methyl-8-(2-oxopropanoyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide

C25H24ClF2NO6S — CID 166736020

About 4-chloro-N-(3,4-difluorophenyl)-3-[[(6S,8R)-8-hydroxy-6-methyl-8-(2-oxopropanoyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide

4-chloro-N-(3,4-difluorophenyl)-3-[[(6S,8R)-8-hydroxy-6-methyl-8-(2-oxopropanoyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide (PubChem CID 166736020) has the molecular formula C25H24ClF2NO6S and a molecular weight of 539.98 g/mol. Its IUPAC name is 4-chloro-N-(3,4-difluorophenyl)-3-[[(6S,8R)-8-hydroxy-6-methyl-8-(2-oxopropanoyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-(3,4-difluorophenyl)-3-[[(6S,8R)-8-hydroxy-6-methyl-8-(2-oxopropanoyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide
• PubChem CID: 166736020
• Molecular Formula: C25H24ClF2NO6S
• Molecular Weight: 539.98 g/mol
• Exact Mass: 539.10
• IUPAC Name: 4-chloro-N-(3,4-difluorophenyl)-3-[[(6S,8R)-8-hydroxy-6-methyl-8-(2-oxopropanoyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide
• SMILES: CC(=O)C(=O)[C@@]1(O)C2CC(S(=O)(=O)c3cc(C(=O)Nc4ccc(F)c(F)c4)ccc3Cl)CC1[C@@H](C)C2
• InChI: InChI=1S/C25H24ClF2NO6S/c1-12-7-15-9-17(11-18(12)25(15,33)23(31)13(2)30)36(34,35)22-8-14(3-5-19(22)26)24(32)29-16-4-6-20(27)21(28)10-16/h3-6,8,10,12,15,17-18,33H,7,9,11H2,1-2H3,(H,29,32)/t12-,15?,17?,18?,25+/m0/s1
• InChIKey: SHFXCVIGIRMTPC-DCSXGYSISA-N
• XLogP: 3.97
• TPSA: 117.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.98
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3,4-difluorophenyl)-3-[[(6S,8R)-8-hydroxy-6-methyl-8-(2-oxopropanoyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide?

The IUPAC name of 4-chloro-N-(3,4-difluorophenyl)-3-[[(6S,8R)-8-hydroxy-6-methyl-8-(2-oxopropanoyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide (CID 166736020) is 4-chloro-N-(3,4-difluorophenyl)-3-[[(6S,8R)-8-hydroxy-6-methyl-8-(2-oxopropanoyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide.

What is the SMILES notation for 4-chloro-N-(3,4-difluorophenyl)-3-[[(6S,8R)-8-hydroxy-6-methyl-8-(2-oxopropanoyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide?

The canonical SMILES for 4-chloro-N-(3,4-difluorophenyl)-3-[[(6S,8R)-8-hydroxy-6-methyl-8-(2-oxopropanoyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide is CC(=O)C(=O)[C@@]1(O)C2CC(S(=O)(=O)c3cc(C(=O)Nc4ccc(F)c(F)c4)ccc3Cl)CC1[C@@H](C)C2.

What is the InChIKey of 4-chloro-N-(3,4-difluorophenyl)-3-[[(6S,8R)-8-hydroxy-6-methyl-8-(2-oxopropanoyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide?

The InChIKey is SHFXCVIGIRMTPC-DCSXGYSISA-N. The full InChI is InChI=1S/C25H24ClF2NO6S/c1-12-7-15-9-17(11-18(12)25(15,33)23(31)13(2)30)36(34,35)22-8-14(3-5-19(22)26)24(32)29-16-4-6-20(27)21(28)10-16/h3-6,8,10,12,15,17-18,33H,7,9,11H2,1-2H3,(H,29,32)/t12-,15?,17?,18?,25+/m0/s1.

What are the key properties of 4-chloro-N-(3,4-difluorophenyl)-3-[[(6S,8R)-8-hydroxy-6-methyl-8-(2-oxopropanoyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide?

4-chloro-N-(3,4-difluorophenyl)-3-[[(6S,8R)-8-hydroxy-6-methyl-8-(2-oxopropanoyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide has a molecular weight of 539.98 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-(3,4-difluorophenyl)-3-[[(6S,8R)-8-hydroxy-6-methyl-8-(2-oxopropanoyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide is sourced from PubChem (CID 166736020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).